Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures

doi:10.1088/1674-1056/23/4/046501

中国物理B ›› 2014, Vol. 23 ›› Issue (4): 46501-046501.doi: 10.1088/1674-1056/23/4/046501

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures

郭峰^{a b c}, 张红^d, 胡海泉^{a b}, 程新路^c

a School of Physical Science and Information Technology, Liaocheng University, Liaocheng 252000, China;
b Shandong Provincial Key Laboratory of Optical Communication Science and Technology, Liaocheng 252000, China;
c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
d School of Physical Science & Technology, Sichuan University, Chengdu 610065, China

收稿日期:2013-03-23 修回日期:2013-10-29 出版日期:2014-04-15 发布日期:2014-04-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11176020) and the Fund from the China Academy of Engineering Physics, China (Grant No. 2011A0302014).

Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures

Guo Feng (郭峰)^{a b c}, Zhang Hong (张红)^d, Hu Hai-Quan (胡海泉)^{a b}, Cheng Xin-Lu (程新路)^c

a School of Physical Science and Information Technology, Liaocheng University, Liaocheng 252000, China;
b Shandong Provincial Key Laboratory of Optical Communication Science and Technology, Liaocheng 252000, China;
c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
d School of Physical Science & Technology, Sichuan University, Chengdu 610065, China

Received:2013-03-23 Revised:2013-10-29 Online:2014-04-15 Published:2014-04-15
Contact: Guo Feng E-mail:gfeng.alan@foxmail.com
About author:65.40.-b; 82.20.Wt; 82.30.-b; 82.30.Rs
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11176020) and the Fund from the China Academy of Engineering Physics, China (Grant No. 2011A0302014).

摘要/Abstract

摘要： To probe the behavior of hydrogen bonds in solid energetic materials, we conduct ReaxFF and SCC-DFTB molecular dynamics simulations of crystalline TATB, RDX, and DATB. By comparing the intra-and inter-molecular hydrogen bonding rates, we find that the crystal structures are stabilized by inter-molecular hydrogen bond networks. Under high-pressure, the inter-and intra-molecular hydrogen bonds in solid TATB and DATB are nearly equivalent. The hydrogen bonds in solid TATB and DATB are much shorter than in solid RDX, which suggests strong hydrogen bond interactions existing in these energetic materials. Stretching of the C-H bond is observed in solid RDX, which may lead to further decomposition and even detonation.

关键词: hydrogen bond, TATB, RDX, DATB, ReaxFF, energetic materials

Abstract: To probe the behavior of hydrogen bonds in solid energetic materials, we conduct ReaxFF and SCC-DFTB molecular dynamics simulations of crystalline TATB, RDX, and DATB. By comparing the intra-and inter-molecular hydrogen bonding rates, we find that the crystal structures are stabilized by inter-molecular hydrogen bond networks. Under high-pressure, the inter-and intra-molecular hydrogen bonds in solid TATB and DATB are nearly equivalent. The hydrogen bonds in solid TATB and DATB are much shorter than in solid RDX, which suggests strong hydrogen bond interactions existing in these energetic materials. Stretching of the C-H bond is observed in solid RDX, which may lead to further decomposition and even detonation.

Key words: hydrogen bond, TATB, RDX, DATB, ReaxFF, energetic materials

中图分类号: (Thermal properties of crystalline solids)

65.40.-b

82.20.Wt (Computational modeling; simulation) 82.30.-b (Specific chemical reactions; reaction mechanisms) 82.30.Rs (Hydrogen bonding, hydrophilic effects)

郭峰, 张红, 胡海泉, 程新路. Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures[J]. 中国物理B, 2014, 23(4): 46501-046501.

Guo Feng (郭峰), Zhang Hong (张红), Hu Hai-Quan (胡海泉), Cheng Xin-Lu (程新路). Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures[J]. Chin. Phys. B, 2014, 23(4): 46501-046501.

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Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures

Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures

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